Table 2.

Structural statistics on the final set of 15 simulated annealing structures of Tc1

A. Constraints used
Distance restraints
Intraresidue (|i − j| = 0)	17
Sequential (|i − j| = 1)	67
Medium range (|i − j| = 2), (|i − j| = 3)	34
Long range (|i − j| ≥ 4)	45
Total distance restraints	163
Hydrogen bonds	8 × 2
Dihedral angles	21
B. Statistics for the final X-PLOR structures
Number of structures in the final set	15
X-PLOR energy (kcal/mole)
ENOE	5.40 ± 0.43
Ecdih	2.02 ± 0.24
Ebond + Eangle + Eimproper	36.67 ± 1.20
EVDW	34.39 ± 0.86
NOE violations
Number > 0.5 Å	none
Rms deviation (Å)	0.032
Deviation from idealized covalent geometry
Angle (°)	0.52 ± 0.01
Impropers (°)	0.42 ± 0.02
Bonds (Å)	0.005
Mean global rms deviation (Å)
Backbone (N, Ca, C`)
Residues (2–23)	0.26 ± 0.05
Heavy atoms
Residues (2–23)	1.40 ± 0.23
Ramachandran data (%)
Residues in most favored regions	72.1
Residues in allowed regions	26.7
Residues in generously allowed regions	1.2
Residues in disallowed regions	0.0